SCS-C001425
Aspernone A
Pathway: Polyketides
Chemical Structure
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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Aspergillus ochraceopetaliformis SCSIO 41018
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus ochraceopetaliformis
South China Sea
DOI:
10.1021/acsomega.0c06218
· ACS Omega
Drug-likeness (Lipinski Ro5)
Molecular Weight
270.1 Da
Threshold ≤ 500
ALogP
2.15
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C14H22O5
Molecular Weight:
270.1467 Da
SMILES:
CCC(C)C(=O)OC(C)C1(OC)CC(O)=C(C)C1=O
InChIKey:
YXLKQDRNNXSEEH-UHFFFAOYSA-N
InChI:
InChI=1S/C14H22O5/c1-6-8(2)13(17)19-10(4)14(18-5)7-11(15)9(3)12(14)16/h8,10,15H,6-7H2,1-5H3
Calculated Properties
ALogP:
2.154 lipophilicity
TPSA:
72.83 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
5
Rotatable Bonds:
5
Ring Count:
1
(0 aromatic)
Chiral Centers:
3
Fsp³:
0.7143 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001425
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.